flamprop-m_CONF10_octanol

Title:	flamprop-m_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379409
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13ClFNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flamprop-m_CONF10_octanol
Cl	-2.519158	2.895735	1.861771
F	-3.505723	2.710133	-0.858490
O	2.555320	-1.789837	-0.420662
O	4.485056	0.437417	1.167532
O	2.699218	-0.361342	2.239219
N	1.205827	-0.027214	-0.080052
C	2.370384	0.816382	0.172994
C	-0.033179	0.627369	-0.284107
C	1.421587	-1.340059	-0.359013
C	3.121673	1.187292	-1.097237
C	0.242060	-2.231476	-0.548324
C	3.191036	0.203455	1.295918
C	-0.611885	1.317087	0.774897
C	-0.639877	0.631395	-1.532755
C	-1.784485	2.021651	0.574731
C	-1.826629	1.319898	-1.726139
C	-0.810973	-2.259725	0.361986
C	0.257565	-3.127916	-1.613617
C	-2.382269	2.017967	-0.675328
C	-1.844320	-3.169662	0.197470
C	-0.789721	-4.019123	-1.788099
C	-1.840738	-4.043149	-0.881494
H	1.986990	1.746038	0.605843
H	3.858302	1.963672	-0.897121
H	3.626847	0.339729	-1.554236
H	2.415993	1.596535	-1.820956
H	-0.146962	1.300442	1.752416
H	-0.187477	0.102841	-2.361126
H	-2.309182	1.331452	-2.694354
H	-0.820129	-1.591998	1.213818
H	1.081433	-3.121630	-2.316100
H	-2.653245	-3.197310	0.915747
H	-0.780668	-4.701494	-2.628050
H	-2.653138	-4.746343	-1.012460
H	4.964879	0.090644	1.936659

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.720535
F2	C19	1.332213
O3	C9	1.221250
O4	C12	1.321253
O4	H35	0.970586
O5	C12	1.204449
N6	C9	1.359387
N6	C8	1.416070
N6	C7	1.460096
C7	C12	1.519904
C7	H23	1.094810
C7	C10	1.521675
C8	C13	1.390000
C8	C14	1.388244
C9	C11	1.490553
C10	H25	1.087388
C10	H26	1.090520
C10	H24	1.088777
C11	C18	1.392370
C11	C17	1.392243
C13	H27	1.082577
C13	C15	1.382558
C14	H28	1.081773
C14	C16	1.385574
C15	C19	1.385643
C16	C19	1.378492
C16	H29	1.081865
C17	C20	1.386671
C17	H30	1.082387
C18	H31	1.082719
C18	C21	1.386182
C20	H32	1.082149
C20	C22	1.388220
C21	H33	1.082234
C21	C22	1.388217
C22	H34	1.082418

Solvation input


CPCM Dielectric	-0.03675153Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.15971528	Eh
Nuclear Repulsion	1933.53453543	Eh
Electronic Energy	-3391.69425071	Eh
One Electron Energy	-5840.83100308	Eh
Two Electron Energy	2449.13675237	Eh
Potential Energy	-2911.59585450	Eh
Kinetic Energy	1453.43613922	Eh
Virial Ratio	2.00324994
Dispersion correction	-0.019369892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.59232	-14.82290	-0.23058
y	-14.65876	15.39314	0.73438
z	-10.02780	8.89357	-1.13423
μ [Debye]			3.48418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15971528	Eh
Final Single Point Energy	-1458.17908517
CPCM Dielectric	-0.03675153	Eh
Nuclear Repulsion	1933.53453543	Eh
Dispersion correction	-0.019369892	Eh

Report data

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